ID: ALA281450

Max Phase: Preclinical

Molecular Formula: C26H26NNaO2

Molecular Weight: 385.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1.[Na+]

Standard InChI:  InChI=1S/C26H27NO2.Na/c1-18(2)19-8-12-22(13-9-19)24(16-17-25(27)26(28)29)23-14-10-21(11-15-23)20-6-4-3-5-7-20;/h3-16,18,25H,17,27H2,1-2H3,(H,28,29);/q;+1/p-1/b24-16+;

Standard InChI Key:  VNDIGZJCMPWYKM-RSOFWHLMSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 385.51

Molecular Weight (Monoisotopic): 385.2042

AlogP: 5.71

#Rotatable Bonds: 7

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.39

CX Basic pKa: 9.48

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: 0.12

References

1. Isaac M, Slassi A, Silva KD, Arora J, MacLean N, Hung B, McCallum K..  (2001)  5,5-Diaryl-2-amino-4-pentenoates as novel, potent, and selective glycine transporter type-2 reuptake inhibitors.,  11  (11): [PMID:11378357] [10.1016/s0960-894x(01)00253-0]

Source

Source(1):

• Scientific Literature